(3-ethynylphenyl) thiophene-2-carboxylate

C13H8O2S — CID 91802014

IUPAC(3-ethynylphenyl) thiophene-2-carboxylate
SMILESC#Cc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C13H8O2S/c1-2-10-5-3-6-11(9-10)15-13(14)12-7-4-8-16-12/h1,3-9H
InChIKeyYLYVWAULXRRVQS-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.95
Rot. Bonds2

About (3-ethynylphenyl) thiophene-2-carboxylate

(3-ethynylphenyl) thiophene-2-carboxylate (PubChem CID 91802014) has the molecular formula C13H8O2S and a molecular weight of 228.27 g/mol. Its IUPAC name is (3-ethynylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-ethynylphenyl) thiophene-2-carboxylate
PubChem CID91802014
Molecular FormulaC13H8O2S
Molecular Weight228.27 g/mol
Exact Mass228.02
IUPAC Name(3-ethynylphenyl) thiophene-2-carboxylate
SMILESC#Cc1cccc(OC(=O)c2cccs2)c1
InChIInChI=1S/C13H8O2S/c1-2-10-5-3-6-11(9-10)15-13(14)12-7-4-8-16-12/h1,3-9H
InChIKeyYLYVWAULXRRVQS-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(3-ethynylphenyl) carbonofluoridate
CID 145368257
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
phenyl thiophene-2-carboperoxoate
CID 91186228
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
CID 172994739
CID 172994739
(3-ethynylphenyl) 3,5-bis[(4-ethynylphenyl)carbamoylamino]benzoate
CID 59499531
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) thiophene-2-carboxylate?
The IUPAC name of (3-ethynylphenyl) thiophene-2-carboxylate (CID 91802014) is (3-ethynylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (3-ethynylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (3-ethynylphenyl) thiophene-2-carboxylate is C#Cc1cccc(OC(=O)c2cccs2)c1.
What is the InChIKey of (3-ethynylphenyl) thiophene-2-carboxylate?
The InChIKey is YLYVWAULXRRVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O2S/c1-2-10-5-3-6-11(9-10)15-13(14)12-7-4-8-16-12/h1,3-9H.
What are the key properties of (3-ethynylphenyl) thiophene-2-carboxylate?
(3-ethynylphenyl) thiophene-2-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 91802014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).